[(2R,3S,5R)-5-(4-amino-3-ethylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl)-3-tri(propan-2-yl)silyloxyoxolan-2-yl]methyl sulfamate

C21H38N6O5S2Si — CID 153295254

About [(2R,3S,5R)-5-(4-amino-3-ethylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl)-3-tri(propan-2-yl)silyloxyoxolan-2-yl]methyl sulfamate

[(2R,3S,5R)-5-(4-amino-3-ethylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl)-3-tri(propan-2-yl)silyloxyoxolan-2-yl]methyl sulfamate (PubChem CID 153295254) has the molecular formula C21H38N6O5S2Si and a molecular weight of 546.79 g/mol. Its IUPAC name is [(2R,3S,5R)-5-(4-amino-3-ethylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl)-3-tri(propan-2-yl)silyloxyoxolan-2-yl]methyl sulfamate.

Molecular Properties

• Compound Name: [(2R,3S,5R)-5-(4-amino-3-ethylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl)-3-tri(propan-2-yl)silyloxyoxolan-2-yl]methyl sulfamate
• PubChem CID: 153295254
• Molecular Formula: C21H38N6O5S2Si
• Molecular Weight: 546.79 g/mol
• Exact Mass: 546.21
• IUPAC Name: [(2R,3S,5R)-5-(4-amino-3-ethylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl)-3-tri(propan-2-yl)silyloxyoxolan-2-yl]methyl sulfamate
• SMILES: CCSc1nn([C@H]2C[C@H](O[Si](C(C)C)(C(C)C)C(C)C)[C@@H](COS(N)(=O)=O)O2)c2ncnc(N)c12
• InChI: InChI=1S/C21H38N6O5S2Si/c1-8-33-21-18-19(22)24-11-25-20(18)27(26-21)17-9-15(16(31-17)10-30-34(23,28)29)32-35(12(2)3,13(4)5)14(6)7/h11-17H,8-10H2,1-7H3,(H2,22,24,25)(H2,23,28,29)/t15-,16+,17+/m0/s1
• InChIKey: QDTOPFNTDPAVDO-GVDBMIGSSA-N
• XLogP: 3.59
• TPSA: 157.47 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.79
LogP ≤ 5	3.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,5R)-5-(4-amino-3-ethylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl)-3-tri(propan-2-yl)silyloxyoxolan-2-yl]methyl sulfamate?

The IUPAC name of [(2R,3S,5R)-5-(4-amino-3-ethylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl)-3-tri(propan-2-yl)silyloxyoxolan-2-yl]methyl sulfamate (CID 153295254) is [(2R,3S,5R)-5-(4-amino-3-ethylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl)-3-tri(propan-2-yl)silyloxyoxolan-2-yl]methyl sulfamate.

What is the SMILES notation for [(2R,3S,5R)-5-(4-amino-3-ethylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl)-3-tri(propan-2-yl)silyloxyoxolan-2-yl]methyl sulfamate?

The canonical SMILES for [(2R,3S,5R)-5-(4-amino-3-ethylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl)-3-tri(propan-2-yl)silyloxyoxolan-2-yl]methyl sulfamate is CCSc1nn([C@H]2C[C@H](O[Si](C(C)C)(C(C)C)C(C)C)[C@@H](COS(N)(=O)=O)O2)c2ncnc(N)c12.

What is the InChIKey of [(2R,3S,5R)-5-(4-amino-3-ethylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl)-3-tri(propan-2-yl)silyloxyoxolan-2-yl]methyl sulfamate?

The InChIKey is QDTOPFNTDPAVDO-GVDBMIGSSA-N. The full InChI is InChI=1S/C21H38N6O5S2Si/c1-8-33-21-18-19(22)24-11-25-20(18)27(26-21)17-9-15(16(31-17)10-30-34(23,28)29)32-35(12(2)3,13(4)5)14(6)7/h11-17H,8-10H2,1-7H3,(H2,22,24,25)(H2,23,28,29)/t15-,16+,17+/m0/s1.

What are the key properties of [(2R,3S,5R)-5-(4-amino-3-ethylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl)-3-tri(propan-2-yl)silyloxyoxolan-2-yl]methyl sulfamate?

[(2R,3S,5R)-5-(4-amino-3-ethylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl)-3-tri(propan-2-yl)silyloxyoxolan-2-yl]methyl sulfamate has a molecular weight of 546.79 g/mol, XLogP of 3.59, 11 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,5R)-5-(4-amino-3-ethylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl)-3-tri(propan-2-yl)silyloxyoxolan-2-yl]methyl sulfamate is sourced from PubChem (CID 153295254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).